3-(dimethylsulfamoyl)-5-{[(4-ethylphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 641822
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1ccc(cc1)CC)N(C)C
• Canonical SMILES: CCc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C24H31N5O3S/c1-4-19-6-8-20(9-7-19)17-27-22-14-21(15-23(16-22)33(31,32)28(2)3)24(30)26-10-5-12-29-13-11-25-18-29/h6-9,11,13-16,18,27H,4-5,10,12,17H2,1-3H3,(H,26,30)
• InChIKey: ZJFJSLXGOPVGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-{[(4-ethylphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-{[(4-ethylphenyl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(4-ethylbenzyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.130304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6901469
• LogD (pH = 7.4): 2.1544065
• Log P: 2.223073
• 摩尔折射率: 133.2389 cm^3
• 极化性: 50.233257 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.69
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9